N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H24N4O4S2 — CID 41249424

IUPACN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1cc2ccccc2o1
InChIInChI=1S/C20H24N4O4S2/c1-13(17-10-15-5-3-4-6-16(15)28-17)21-19(25)11-29-20-23-22-18(24(20)2)9-14-7-8-30(26,27)12-14/h3-6,10,13-14H,7-9,11-12H2,1-2H3,(H,21,25)/t13-,14+/m1/s1
InChIKeyULXVDMVWTPQFOV-KGLIPLIRSA-N
MW448.57 g/mol
LogP2.51
Rot. Bonds7

About N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41249424) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41249424
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1cc2ccccc2o1
InChIInChI=1S/C20H24N4O4S2/c1-13(17-10-15-5-3-4-6-16(15)28-17)21-19(25)11-29-20-23-22-18(24(20)2)9-14-7-8-30(26,27)12-14/h3-6,10,13-14H,7-9,11-12H2,1-2H3,(H,21,25)/t13-,14+/m1/s1
InChIKeyULXVDMVWTPQFOV-KGLIPLIRSA-N
XLogP2.51
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9369701
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41167185
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 55395187
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17429495
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021412
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 55424660
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 42260896
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46627343
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 46672192
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8510980
N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 41173648

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41249424) is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1cc2ccccc2o1.
What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ULXVDMVWTPQFOV-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-13(17-10-15-5-3-4-6-16(15)28-17)21-19(25)11-29-20-23-22-18(24(20)2)9-14-7-8-30(26,27)12-14/h3-6,10,13-14H,7-9,11-12H2,1-2H3,(H,21,25)/t13-,14+/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.57 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41249424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).